methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate

C17H19NO3 — CID 58778819

IUPACmethyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C
InChIInChI=1S/C17H19NO3/c1-18-11-15(10-16(18)17(19)20-2)21-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15-16H,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyJHARTXDOIRPVCR-HOTGVXAUSA-N
MW285.34 g/mol
LogP2.46
Rot. Bonds3

About methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate (PubChem CID 58778819) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate
PubChem CID58778819
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C
InChIInChI=1S/C17H19NO3/c1-18-11-15(10-16(18)17(19)20-2)21-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15-16H,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyJHARTXDOIRPVCR-HOTGVXAUSA-N
XLogP2.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate (CID 58778819) is methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C.
What is the InChIKey of methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate?
The InChIKey is JHARTXDOIRPVCR-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18-11-15(10-16(18)17(19)20-2)21-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15-16H,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58778819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).